[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate

C33H15F23O4S — CID 87537096

IUPAC[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H15F23O4S/c34-23(35,22(58)60-61(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(57)59-20(16)15-19)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)31(50,51)32(52,53)33(54,55)56/h1-15H
InChIKeyAYYIUSMSOCOKRZ-UHFFFAOYSA-N
MW944.50 g/mol
LogP12.45
Rot. Bonds14

About [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate

[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate (PubChem CID 87537096) has the molecular formula C33H15F23O4S and a molecular weight of 944.50 g/mol. Its IUPAC name is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate.

Molecular Properties

Compound Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
PubChem CID87537096
Molecular FormulaC33H15F23O4S
Molecular Weight944.50 g/mol
Exact Mass944.03
IUPAC Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H15F23O4S/c34-23(35,22(58)60-61(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(57)59-20(16)15-19)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)31(50,51)32(52,53)33(54,55)56/h1-15H
InChIKeyAYYIUSMSOCOKRZ-UHFFFAOYSA-N
XLogP12.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.50
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The IUPAC name of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate (CID 87537096) is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate.
What is the SMILES notation for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The canonical SMILES for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The InChIKey is AYYIUSMSOCOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15F23O4S/c34-23(35,22(58)60-61(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(57)59-20(16)15-19)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)31(50,51)32(52,53)33(54,55)56/h1-15H.
What are the key properties of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate has a molecular weight of 944.50 g/mol, XLogP of 12.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate is sourced from PubChem (CID 87537096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).